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Information card for entry 2241118
Preview
| Coordinates | 2241118.cif |
|---|---|
| Structure factors | 2241118.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (μ-4-Hydroxybenzenethiolato-κ^2^<i>S</i>:<i>S</i>)bis(μ-phenylmethanethiolato-κ^2^<i>S</i>:<i>S</i>)bis[(η^6^-1-isopropyl-4-methylbenzene)ruthenium(II)] tetrafluoridoborate |
|---|---|
| Formula | C40 H47 B F4 O Ru2 S3 |
| Calculated formula | C40 H47 B F4 O Ru2 S3 |
| SMILES | [c]12([cH]3[cH]4[c]5([cH]6[cH]1[Ru]1723456[S](c2ccc(cc2)O)[Ru]23456([c]8([cH]2[cH]3[c]4([cH]5[cH]68)C)C(C)C)([S]1Cc1ccccc1)[S]7Cc1ccccc1)C)C(C)C.[B](F)(F)(F)[F-] |
| Title of publication | Crystal structure of (μ-4-hydroxybenzenethiolato-κ^2^<i>S</i>:<i>S</i>)bis(μ-phenylmethanethiolato-κ^2^<i>S</i>:<i>S</i>)bis[(η^6^-1-isopropyl-4-methylbenzene)ruthenium(II)] tetrafluoridoborate |
| Authors of publication | Stíbal, David; Süss-Fink, Georg; Therrien, Bruno |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1174 - 1176 |
| a | 15.4807 ± 0.001 Å |
| b | 14.3435 ± 0.0011 Å |
| c | 17.7605 ± 0.001 Å |
| α | 90° |
| β | 99.435 ± 0.005° |
| γ | 90° |
| Cell volume | 3890.3 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241118.cif 2241118.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241118.cif 2241118.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241118.cif 2241118.hkl |
| 158371 | 2015-09-26 | cif/ hkl/ Adding structures of 2241118 via cif-deposit CGI script. |
2241118.cif 2241118.hkl |
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Users of the data should acknowledge the original authors of the
structural data.